ChemSpider 2D Image | 2-{(E)-[3-(3-Methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-5-[(4-methylphenyl)amino]-1,3-oxazole-4-carbonitrile | C19H18N4O3S2

2-{(E)-[3-(3-Methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-5-[(4-methylphenyl)amino]-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC19H18N4O3S2
  • Average mass414.501 Da
  • Monoisotopic mass414.082031 Da
  • ChemSpider ID1530765

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-{(E)-[3-(3-Methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden]methyl}-5-[(4-methylphenyl)amino]-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-{(E)-[3-(3-Methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-5-[(4-methylphenyl)amino]-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-{(E)-[3-(3-Méthoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène]méthyl}-5-[(4-méthylphényl)amino]-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-[(E)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]-5-[(4-methylphenyl)amino]- [ACD/Index Name]
2-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-methylanilino)-1,3-oxazole-4-carbonitrile
2-[(E)-[4-keto-3-(3-methoxypropyl)-2-thioxo-thiazolidin-5-ylidene]methyl]-5-(p-toluidino)oxazole-4-carbonitrile
2-[3-(3-Methoxy-propyl)-4-oxo-2-thioxo-thiazolidin-5-ylidenemethyl]-5-p-tolylamino-oxazole-4-carbonitrile
2-{[3-(3-methoxypropyl)-4-oxo-2-thioxo(1,3-thiazolidin-5-ylidene)]methyl}-5-[(4-methylphenyl)amino]-1,3-oxazole-4-carbonitrile
848733-29-9 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02430426 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 584.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.2±32.9 °C
    Index of Refraction: 1.680
    Molar Refractivity: 110.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 7.11
    ACD/KOC (pH 5.5): 141.64
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 7.11
    ACD/KOC (pH 7.4): 141.64
    Polar Surface Area: 149 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 78.3±5.0 dyne/cm
    Molar Volume: 291.3±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-014  (Modified Grain method)
    Subcooled liquid VP: 1.48E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  30.22
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1330.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.144E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -16.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5409
   Biowin2 (Non-Linear Model)     :   0.4253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9281  (months      )
   Biowin4 (Primary Survey Model) :   3.2033  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2498
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0955
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.97E-009 Pa (1.48E-011 mm Hg)
  Log Koa (Koawin est  ): 18.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+003 
       Octanol/air (Koa) model:  2.01E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.5747 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1020
      Log Koc:  3.009 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.788 (BCF = 6.142)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.693E+015  hours   (1.955E+014 days)
    Half-Life from Model Lake :  5.12E+016  hours   (2.133E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.17e-007       0.943        1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement